Department of Chemistry, University of South Florida, Tampa, Florida 33620, United States.
BioTools, Inc., Jupiter, Florida 33458, United States.
J Nat Prod. 2022 May 27;85(5):1315-1323. doi: 10.1021/acs.jnatprod.2c00054. Epub 2022 May 12.
Cold water benthic environments are a prolific source of structurally diverse molecules with a range of bioactivities against human disease. Specimens of a previously chemically unexplored soft coral, , were collected during a deep-sea cruise that sampled marine invertebrates along the Irish continental margin in 2018. Tuaimenal A (), a cyclized merosesquiterpenoid representing a new carbon scaffold with a highly substituted chromene core, was discovered through exploration of the soft coral secondary metabolome via NMR-guided fractionation. The absolute configuration was determined through vibrational circular dichroism. Functional biochemical assays and docking experiments found tuaimenal A selectively inhibits the viral main protease (3CLpro) of SARS-CoV-2.
冷水底栖环境是结构多样的分子的丰富来源，这些分子具有针对人类疾病的多种生物活性。2018 年，在对爱尔兰大陆架沿海水生无脊椎动物进行采样的深海巡航中，采集了一种以前尚未进行化学研究的软珊瑚标本。通过对软珊瑚次生代谢产物组进行 NMR 引导的分级分离，发现了一种环化的 merosesquiterpenoid（），它代表了一种具有高度取代色烯核心的新型碳支架，这是一种结构新颖的化合物。通过振动圆二色性确定了绝对构型。功能生化测定和对接实验发现，tuaimenal A 选择性抑制 SARS-CoV-2 的病毒主蛋白酶（3CLpro）。
